You still might be able to with a static group, such that you pick 5 random ones, then the rest as a block (all lipids). Your only problem may be if you define say 5 of 100 independent, then you would have to sum A-B plus A-all others, so more complicated, but its just a suggestion.
Stephan
Gesendet: Montag, 22. Juli 2013 um 12:20 Uhr
Von: "Davit Hakobyan" <davhak2...@hotmail.com>
An: "gmx-users@gromacs.org" <gmx-users@gromacs.org>
Betreff: [gmx-users] Calculate interaction energy dynamically
Von: "Davit Hakobyan" <davhak2...@hotmail.com>
An: "gmx-users@gromacs.org" <gmx-users@gromacs.org>
Betreff: [gmx-users] Calculate interaction energy dynamically
Dear Gromacs Users,
Is there a way in Gromacs to calculate the interaction energy between any two neighbor lipids dynamically? Since the neighbor lipids change over time in the trajectory file specifying a static energy groups in the input script will not help.
Is there a way to accomplish this?
One could use the g_select tool to define dynamic groups but again the energy file needs a predefined groups which probably makes the g_select tool useless in this case?
Any advice is greatly appreciated.
Thanks a lot in advance.
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Is there a way in Gromacs to calculate the interaction energy between any two neighbor lipids dynamically? Since the neighbor lipids change over time in the trajectory file specifying a static energy groups in the input script will not help.
Is there a way to accomplish this?
One could use the g_select tool to define dynamic groups but again the energy file needs a predefined groups which probably makes the g_select tool useless in this case?
Any advice is greatly appreciated.
Thanks a lot in advance.
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
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